1-[5-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]-3-[2-(1H-indol-3-yl)ethyl]urea

C22H25N5O2S2 — CID 22971052

IUPAC1-[5-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]-3-[2-(1H-indol-3-yl)ethyl]urea
SMILESCC(C)(C)c1cnc(CSc2cnc(NC(=O)NCCc3c[nH]c4ccccc34)s2)o1
InChIInChI=1S/C22H25N5O2S2/c1-22(2,3)17-11-25-18(29-17)13-30-19-12-26-21(31-19)27-20(28)23-9-8-14-10-24-16-7-5-4-6-15(14)16/h4-7,10-12,24H,8-9,13H2,1-3H3,(H2,23,26,27,28)
InChIKeyGSMYQJIZULDRCS-UHFFFAOYSA-N
MW455.61 g/mol
LogP5.57
Rot. Bonds7

About 1-[5-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]-3-[2-(1H-indol-3-yl)ethyl]urea

1-[5-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]-3-[2-(1H-indol-3-yl)ethyl]urea (PubChem CID 22971052) has the molecular formula C22H25N5O2S2 and a molecular weight of 455.61 g/mol. Its IUPAC name is 1-[5-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]-3-[2-(1H-indol-3-yl)ethyl]urea.

Molecular Properties

Compound Name1-[5-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]-3-[2-(1H-indol-3-yl)ethyl]urea
PubChem CID22971052
Molecular FormulaC22H25N5O2S2
Molecular Weight455.61 g/mol
Exact Mass455.14
IUPAC Name1-[5-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]-3-[2-(1H-indol-3-yl)ethyl]urea
SMILESCC(C)(C)c1cnc(CSc2cnc(NC(=O)NCCc3c[nH]c4ccccc34)s2)o1
InChIInChI=1S/C22H25N5O2S2/c1-22(2,3)17-11-25-18(29-17)13-30-19-12-26-21(31-19)27-20(28)23-9-8-14-10-24-16-7-5-4-6-15(14)16/h4-7,10-12,24H,8-9,13H2,1-3H3,(H2,23,26,27,28)
InChIKeyGSMYQJIZULDRCS-UHFFFAOYSA-N
XLogP5.57
TPSA95.84 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.61
LogP ≤ 55.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[5-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]-3-[2-(1H-indol-3-yl)ethyl]urea?
The IUPAC name of 1-[5-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]-3-[2-(1H-indol-3-yl)ethyl]urea (CID 22971052) is 1-[5-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]-3-[2-(1H-indol-3-yl)ethyl]urea.
What is the SMILES notation for 1-[5-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]-3-[2-(1H-indol-3-yl)ethyl]urea?
The canonical SMILES for 1-[5-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]-3-[2-(1H-indol-3-yl)ethyl]urea is CC(C)(C)c1cnc(CSc2cnc(NC(=O)NCCc3c[nH]c4ccccc34)s2)o1.
What is the InChIKey of 1-[5-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]-3-[2-(1H-indol-3-yl)ethyl]urea?
The InChIKey is GSMYQJIZULDRCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N5O2S2/c1-22(2,3)17-11-25-18(29-17)13-30-19-12-26-21(31-19)27-20(28)23-9-8-14-10-24-16-7-5-4-6-15(14)16/h4-7,10-12,24H,8-9,13H2,1-3H3,(H2,23,26,27,28).
What are the key properties of 1-[5-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]-3-[2-(1H-indol-3-yl)ethyl]urea?
1-[5-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]-3-[2-(1H-indol-3-yl)ethyl]urea has a molecular weight of 455.61 g/mol, XLogP of 5.57, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]-3-[2-(1H-indol-3-yl)ethyl]urea is sourced from PubChem (CID 22971052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).